2,4-dichloropyrido[3,4-d]pyrimidine

• ChemBase ID: 286715
• Molecular Formular: C7H3Cl2N3
• Molecular Mass: 200.02482
• Monoisotopic Mass: 198.97040247
• SMILES: Clc1nc2c(ccnc2)c(Cl)n1
• Canonical SMILES: Clc1nc2cnccc2c(n1)Cl
• InChI: InChI=1S/C7H3Cl2N3/c8-6-4-1-2-10-3-5(4)11-7(9)12-6/h1-3H
• InChIKey: YJUVYWACDUJBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrido[3,4-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloropyrido[3,4-d]pyrimidine
• Synonyms: 2,4-Dichloropyrido[3,4-d]pyrimidine

Database IDs

• CAS Number: 908240-50-6
• MDL Number: MFCD10699461
• PubChem SID: 180672246
• PubChem CID: 45789969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9400834
• LogD (pH = 7.4): 1.9401613
• Log P: 1.9401623
• Molar Refractivity: 48.0083 cm^3
• Polarizability: 19.129536 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%